4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde

C17H25N3O2 — CID 109017850

IUPAC4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-14(2)15-3-5-16(6-4-15)18-8-7-17(22)20-11-9-19(13-21)10-12-20/h3-6,13-14,18H,7-12H2,1-2H3
InChIKeyDEWDARUEAGODKE-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.91
Rot. Bonds6

About 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017850) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017850
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCC(C)c1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-14(2)15-3-5-16(6-4-15)18-8-7-17(22)20-11-9-19(13-21)10-12-20/h3-6,13-14,18H,7-12H2,1-2H3
InChIKeyDEWDARUEAGODKE-UHFFFAOYSA-N
XLogP1.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylanilino)propan-1-one
CID 109033692
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112991865
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017850) is 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde is CC(C)c1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is DEWDARUEAGODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14(2)15-3-5-16(6-4-15)18-8-7-17(22)20-11-9-19(13-21)10-12-20/h3-6,13-14,18H,7-12H2,1-2H3.
What are the key properties of 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 303.41 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).